CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09207_p0 (8860)

Formula C₁₇H₂₇BrN₄O₂

MW 399.33

InChIKey DALSFUWTAOKVTF-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 2.2048

PSA 56.84

MR 108.093

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.56955

PM7_Total_Energy_ev -4009.32687

PM7_Electronic_Energy_ev -32647.3075

PM7_Dipole_Debye 7.90647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.252

PM7_LUMO_Energy_ev -0.232

PM7_COSMO_Area_square_ang 386.33

PM7_COSMO_Volue_cubic_ang 441.43

PM7_Electron_Affinity_ev 0.232

PM7_Ionization_Energy_ev 8.252

PM7_Energy_Gap_ev 8.02

PM7_Global_Hardness_ev 4.01

PM7_Global_Softness_ev 0.24937655860349128

PM7_Chemical_Potential_ev -4.242

PM7_Electronigativity_ev 4.242

PM7_Back_Donation_Energy_ev -1.0025

PM7_Electrophilicity_ev 2.243711221945137

OPENEYE_Name 5-bromo-~{N}-[(1~{S},4~{R},6~{R})-1-ethyl-4-methyl-1,4-diazepan-6-yl]-2-methoxy-4-(methylamino)benzamide

SMILES c1c(c(cc(c1Br)NC)OC)C(=O)NC2CN(CCN(C2)CC)C

Canonical_SMILES CCN1CCN(C[C@H](C1)NC(=O)c1cc(Br)c(cc1OC)NC)C

InChI 1/C17H27BrN4O2/c1-5-22-7-6-21(3)10-12(11-22)20-17(23)13-8-14(18)15(19-2)9-16(13)24-4/h8-9,12,19H,5-7,10-11H2,1-4H3,(H,20,23)/f/h20H

InChI_3D 1S/C17H27BrN4O2/c1-5-22-7-6-21(3)10-12(11-22)20-17(23)13-8-14(18)15(19-2)9-16(13)24-4/h8-9,12,19H,5-7,10-11H2,1-4H3,(H,20,23)/t12-/m1/s1

AuxInfo 1/1/N:13,15,14,16,17,8,9,1,2,10,11,12,3,6,4,5,7,24,20,21,18,19,22,23/F:m/rA:51cCCCCCCCCCCCCCCCCCNNNNOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;s3;;s8;;;s10s11;;;;;s13;s8s10s14;s9s11s17;s4s15;s7s12;d7;s5s16;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s20;s21;/rC:-3.6866,-1.8744,0;-2.9375,-3.7344,0;-2.6916,-2.0169,0;-3.9326,-3.5919,0;-2.3221,-2.9462,0;-4.3122,-2.6612,0;-2.0727,-1.2314,0;2.2562,.0066,0;2.0276,.9866,0;.6314,-.7843,0;.2149,.9798,0;;1.1093,3.4161,0;2.0676,-1.6829,0;-4.1731,-5.3072,0;-.96,-4.0161,0;1.1137,2.4161,0;1.6314,-.783,0;1.1181,1.4161,0;-4.548,-4.3801,0;-1.083,-1.3746,0;-2.4435,-.3027,0;-1.3322,-3.088,0;-5.3021,-2.5194,0;-3.8713,-1.4098,0;-2.7508,-4.1982,0;2.7057,.2255,0;2.5696,-.383,0;2.1356,1.4748,0;2.5276,.9895,0;.7438,-1.2715,0;.1817,-1.0028,0;-.2851,.9768,0;.1019,1.4669,0;-.452,.2137,0;1.6093,3.4183,0;.6093,3.4139,0;1.1071,3.9161,0;2.5175,-1.4648,0;2.2857,-2.1328,0;1.6176,-1.9009,0;-3.7095,-5.1197,0;-4.6366,-5.4946,0;-3.9856,-5.7707,0;-1.4241,-4.2022,0;-.4959,-3.83,0;-.7739,-4.4802,0;1.6137,2.4183,0;.6137,2.4139,0;-5.0431,-4.3107,0;-.8976,-1.839,0;

Duplicates DB09207_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09207_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09207_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09207_p0.sdf

Formula	C₁₇H₂₇BrN₄O₂
MW	399.33
InChIKey	DALSFUWTAOKVTF-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	2.2048
PSA	56.84
MR	108.093
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.56955
PM7_Total_Energy_ev	-4009.32687
PM7_Electronic_Energy_ev	-32647.3075
PM7_Dipole_Debye	7.90647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.252
PM7_LUMO_Energy_ev	-0.232
PM7_COSMO_Area_square_ang	386.33
PM7_COSMO_Volue_cubic_ang	441.43
PM7_Electron_Affinity_ev	0.232
PM7_Ionization_Energy_ev	8.252
PM7_Energy_Gap_ev	8.02
PM7_Global_Hardness_ev	4.01
PM7_Global_Softness_ev	0.24937655860349128
PM7_Chemical_Potential_ev	-4.242
PM7_Electronigativity_ev	4.242
PM7_Back_Donation_Energy_ev	-1.0025
PM7_Electrophilicity_ev	2.243711221945137
OPENEYE_Name	5-bromo-~{N}-[(1~{S},4~{R},6~{R})-1-ethyl-4-methyl-1,4-diazepan-6-yl]-2-methoxy-4-(methylamino)benzamide
SMILES	c1c(c(cc(c1Br)NC)OC)C(=O)NC2CN(CCN(C2)CC)C
Canonical_SMILES	CCN1CCN(C[C@H](C1)NC(=O)c1cc(Br)c(cc1OC)NC)C
InChI	1/C17H27BrN4O2/c1-5-22-7-6-21(3)10-12(11-22)20-17(23)13-8-14(18)15(19-2)9-16(13)24-4/h8-9,12,19H,5-7,10-11H2,1-4H3,(H,20,23)/f/h20H
InChI_3D	1S/C17H27BrN4O2/c1-5-22-7-6-21(3)10-12(11-22)20-17(23)13-8-14(18)15(19-2)9-16(13)24-4/h8-9,12,19H,5-7,10-11H2,1-4H3,(H,20,23)/t12-/m1/s1
AuxInfo	1/1/N:13,15,14,16,17,8,9,1,2,10,11,12,3,6,4,5,7,24,20,21,18,19,22,23/F:m/rA:51cCCCCCCCCCCCCCCCCCNNNNOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;s3;;s8;;;s10s11;;;;;s13;s8s10s14;s9s11s17;s4s15;s7s12;d7;s5s16;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s20;s21;/rC:-3.6866,-1.8744,0;-2.9375,-3.7344,0;-2.6916,-2.0169,0;-3.9326,-3.5919,0;-2.3221,-2.9462,0;-4.3122,-2.6612,0;-2.0727,-1.2314,0;2.2562,.0066,0;2.0276,.9866,0;.6314,-.7843,0;.2149,.9798,0;;1.1093,3.4161,0;2.0676,-1.6829,0;-4.1731,-5.3072,0;-.96,-4.0161,0;1.1137,2.4161,0;1.6314,-.783,0;1.1181,1.4161,0;-4.548,-4.3801,0;-1.083,-1.3746,0;-2.4435,-.3027,0;-1.3322,-3.088,0;-5.3021,-2.5194,0;-3.8713,-1.4098,0;-2.7508,-4.1982,0;2.7057,.2255,0;2.5696,-.383,0;2.1356,1.4748,0;2.5276,.9895,0;.7438,-1.2715,0;.1817,-1.0028,0;-.2851,.9768,0;.1019,1.4669,0;-.452,.2137,0;1.6093,3.4183,0;.6093,3.4139,0;1.1071,3.9161,0;2.5175,-1.4648,0;2.2857,-2.1328,0;1.6176,-1.9009,0;-3.7095,-5.1197,0;-4.6366,-5.4946,0;-3.9856,-5.7707,0;-1.4241,-4.2022,0;-.4959,-3.83,0;-.7739,-4.4802,0;1.6137,2.4183,0;.6137,2.4139,0;-5.0431,-4.3107,0;-.8976,-1.839,0;
Duplicates	DB09207_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09207_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09207_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09207_p0.sdf